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MMsINC code: MMs00637174

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂S

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=S)N2CCOCC2)cc1C

InChI:

InChI=1/C22H23ClN2O2S/c1-16-14-17(6-7-20(16)23)27-13-10-25-15-19(18-4-2-3-5-21(18)25)22(28)24-8-11-26-12-9-24/h2-7,14-15H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.493 kcal/mol

Physical Properties
Molecular Weight: 414.957 g/mol	logS: -6.11179	SlogP: 4.95622	Reactive groups: 0

Topological Properties
Globularity: 0.0937626	Sterimol/B1: 3.81119	Sterimol/B2: 4.45219	Sterimol/B3: 4.47151
Sterimol/B4: 6.93458	Sterimol/L: 18.0804

Surface and Volume Properties
Accessible surface: 689.649	Positive charged surface: 406.865	Negative charged surface: 280.739	Volume: 391.625
Hydrophobic surface: 603.573	Hydrophilic surface: 86.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.